| SpectraBase Compound ID | Gag6J1L3EAc |
|---|---|
| InChI | InChI=1S/C18H23ClO4/c1-3-5-7-14(4-2)13-22-17(20)10-11-18(21)23-16-9-6-8-15(19)12-16/h6,8-12,14H,3-5,7,13H2,1-2H3/b11-10+ |
| InChIKey | IILUXGQRWNAQSE-ZHACJKMWSA-N |
| Mol Weight | 338.83 g/mol |
| Molecular Formula | C18H23ClO4 |
| Exact Mass | 338.128487 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 99obbyGIBHG |
|---|---|
| Name | Fumaric acid, 3-chlorophenyl 2-ethylhexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 338.128486917 u |
| Formula | C18H23ClO4 |
| InChI | InChI=1S/C18H23ClO4/c1-3-5-7-14(4-2)13-22-17(20)10-11-18(21)23-16-9-6-8-15(19)12-16/h6,8-12,14H,3-5,7,13H2,1-2H3/b11-10+ |
| InChIKey | IILUXGQRWNAQSE-ZHACJKMWSA-N |
| Molecular Weight | 338.831 g/mol |
| SMILES | C(\C=C\C(OCC(CC)CCCC)=O)(OC1=CC(=CC=C1)Cl)=O |